N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 861172
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCCC1CN(C2CCCC2)CCO1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCCC1OCCN(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O4/c21-14(13-9-18-16(23)19-15(13)22)17-6-5-12-10-20(7-8-24-12)11-3-1-2-4-11/h9,11-12H,1-8,10H2,(H,17,21)(H2,18,19,22,23)
• InChIKey: PEALKQJHROUXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.039564
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.197638
• LogD (pH = 7.4): -1.4346969
• Log P: -0.9464251
• 摩尔折射率: 86.8049 cm^3
• 极化性: 33.70127 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.52
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 5